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1. A Review on the Application of Chemometrics and Machine Learning Algorithms to Evaluate Beer Authentication

Author:
da Costa, Nattane Luíza; da Costa, Maxwell Severo; Barbosa, Rommel
Source:
Food analytical methods 2021 v.14 no.1 pp. 136-155
ISSN:
1936-9751
Subject:
chemometrics,   etc   ; beers; prediction;     Show all 3 Subjects
Abstract:
... Beer is considered one of the top three most popular drinks, being consumed all over the world. During the last few decades, discrimination of beverages and food products has gained attention with many application research studies based on chemical parameters and chemometric or machine learning algorithms. However, no reviews about the evaluation of beers have been reported. Therefore, this review ...
DOI:
10.1007/s12161-020-01864-7

2. Application of Statistical Data Analysis Methods to Test the Degradation of Urine Samples for Doping Control Purposes

Author:
Podolskiy, I. I.; Mochalova, E. S.; Temerdashev, A. Z.; Gashimova, E. M.
Source:
Journal of analytical chemistry 2021 v.76 no.6 pp. 761-771
ISSN:
1061-9348
Subject:
chemometrics,   etc   ; gas chromatography; humans; urine;     Show all 4 Subjects
Abstract:
... The results of applying various statistical methods of analysis to the processing of a large array of data obtained using a validated method of gas chromatographic analysis with tandem mass-spectrometric detection are considered. The findings are an integral part of a human steroid profile, and they are used as characteristics in doping control laboratories. The applicability of statistical method ...
DOI:
10.1134/S1061934821060071

3. Deep Learning for Biospectroscopy and Biospectral Imaging: State-of-the-Art and Perspectives

Author:
He, Hao; Yan, Sen; Lyu, Danya; Xu, Mengxi; Ye, Ruiqian; Zheng, Peng; Lu, Xinyu; Wang, Lei; Ren, Bin
Source:
Analytical chemistry 2021 v.93 no.8 pp. 3653-3665
ISSN:
1520-6882
Subject:
chemometrics,   etc   ; instrumentation; spectral analysis; spectroscopy;     Show all 4 Subjects
Abstract:
... With the advances in instrumentation and sampling techniques, there is an explosive growth of data from molecular and cellular samples. The call to extract more information from the large data sets has greatly challenged the conventional chemometrics method. Deep learning, which utilizes very large data sets for finding hidden features therein and for making accurate predictions for a wide range o ...
DOI:
10.1021/acs.analchem.0c04671

4. Towards superior plant-based foods using metabolomics

Author:
Jacobs, Doris M; van den Berg, Marco A; Hall, Robert D
Source:
Current opinion in biotechnology 2021 v.70 pp. 23-28
ISSN:
0958-1669
Subject:
chemometrics,   etc   ; agronomy; biotechnology; food production; metabolomics; nutrition;     Show all 6 Subjects
Abstract:
... Metabolomics is proving a useful approach for many of the main future goals in agronomy and food production such as sustainability/crop resilience, food quality, safety, storage, and nutrition. Targeted and/or untargeted small-molecule analysis, coupled to chemometric analysis, has already unveiled a great deal of the complexity of plant-based foods, but there is still ‘dark matter’ to be discover ...
DOI:
10.1016/j.copbio.2020.08.010

5. Combining chemical analysis, sensory profile, CATA, preference mapping and chemometrics to establish the consumer quality standard of Camembert‐type cheeses

Author:
Los, Paulo Ricardo; Simões, Deise Rosana Silva; Benvenutti, Laís; Zielinski, Acácio Antonio Ferreira; Alberti, Aline; Nogueira, Alessandro
Source:
International journal of dairy technology 2021 v.74 no.2 pp. 371-382
ISSN:
1364-727X
Subject:
chemometrics,   etc   ; cheeses; chemical analysis; sensory evaluation;     Show all 4 Subjects
Abstract:
... This study aimed to establish a consumer quality standard for Camembert‐type cheeses, combining chemical analysis, sensory profile, CATA (Check‐All‐That‐Apply), preference mapping and chemometrics. The cheeses were manufactured using three different cultures (‘O’ mesophilic homofermentative; ‘T’ thermophilic and ‘LD’ mesophilic heterofermentative) and assessed at different ripening times (14, 21 a ...
DOI:
10.1111/1471-0307.12753

6. Multivariate Calibration of Sulfur in Sour Crude Oils via Near-Infrared Spectra

Author:
Šašić, Slobodan; Yokelson, Howard; Kotecki, Todd; Austin, Stacy; Thacker, Kevin; Moore, Ralph
Source:
Energy & fuels 2021 v.35 no.8 pp. 6673-6680
ISSN:
1520-5029
Subject:
chemometrics,   etc   ; computer software; energy; prediction; sulfur;     Show all 5 Subjects
Abstract:
... Regular supplies of crude oils during a nominal two-year period were used to develop and test partial least squares (PLS) multivariate models for determining sulfur based on near-infrared (NIR) spectra. Several models built automatically by chemometrics software were selected for testing in a series of cross validations and via large, independent prediction data sets. Three “annual” multivariate m ...
DOI:
10.1021/acs.energyfuels.1c00409

7. Differentiation of Italian extra virgin olive oils by rapid evaporative ionization mass spectrometry

Author:
Mangraviti, Domenica; Rigano, Francesca; Arigò, Adriana; Dugo, Paola; Mondello, Luigi
Source:
Lebensmittel-Wissenschaft + [i.e. und] Technologie 2021 v.138 pp. 110715
ISSN:
0023-6438
Subject:
chemometrics,   etc   ; ; cultivars; databases; liquids; mass spectrometry;     Show all 6 Subjects
Abstract:
... The present work aims to differentiate Italian extra virgin olive oils through the analysis of about 100 samples for the building of a spectral database useful for the comparison beetwen top-quality oils. High-quality oils belonging to two different harvest years and coming from different Italian regions, labelled as PDO (Protected Denomination of Origin) or obtained from a single variety of olive ...
DOI:
10.1016/j.lwt.2020.110715

8. Development of retention time indices for comprehensive multidimensional gas chromatography and application to ignitable liquid residue mapping in wildfire investigations

Author:
Boegelsack, Nadin; Sandau, Court; McMartin, Dena W.; Withey, Jonathan M.; O'Sullivan, Gwen
Source:
Journal of chromatography 2021 v.1635 pp. 461717
ISSN:
0021-9673
Subject:
chemometrics,   etc   ; ; gas chromatography; liquids; variance; wildfires;     Show all 6 Subjects
Abstract:
... In this study, we introduce a simple three-step workflow for a universally applicable RI system, to be used in GC×GC analysis of ignitable liquid residue (ILR) for arson investigations. The proposed RI system applies a combination of two well-established GC RI systems: non-isothermal Kovats (K) index in the first dimension and Lee (L) index in the second dimension. The proposed KLI RI system showe ...
DOI:
10.1016/j.chroma.2020.461717

9. Unraveling peak asymmetry in chromatography through stochastic theory powered Monte Carlo simulations

Author:
Bishop, Logan D.C.; Misiura, Anastasiia; Moringo, Nicholas A.; Landes, Christy F.
Source:
Journal of chromatography 2020 v.1625 pp. 461323
ISSN:
0021-9673
Subject:
chemometrics,   etc   ; adsorption; asymmetry; chromatography;     Show all 4 Subjects
Abstract:
... An overarching theory of chromatography capable of modeling all analyte-stationary phase interactions would enable predictive design of pharmaceutically relevant separations. The stochastic theory of chromatography has been postulated as a suitable basis to achieve this goal. Here, we implement Dondi and Cavazzini's Monte Carlo framework that utilizes experimentally accessible single molecule kine ...
DOI:
10.1016/j.chroma.2020.461323

10. A fast and inexpensive approach to characterize Slovak Tokaj selection wines using infrared spectroscopy and chemometrics

Author:
Machyňáková, Andrea; Schneider, Mateus P.; Khvalbota, Liudmyla; Vyviurska, Olga; Špánik, Ivan; Gomes, Adriano A.
Source:
Food chemistry 2021 v.357 pp. 129715
ISSN:
0308-8146
Subject:
chemometrics,   etc   ; food chemistry; infrared spectroscopy; models; prediction; wines; Hungary; Slovakia;     Show all 8 Subjects
Abstract:
... The Tokaj Selection wines (hungarian equivalent “Aszú”) are typical noble sweet wines produced in Tokaj wine region that falls within two countries, Slovakia and Hungary. Taking into account the economic importance and uniqueness of these wines, in this work, a new, fast and inexpensive method that combines infrared spectroscopy and multivariate models for characterization Slovak Tokaj Selection w ...
DOI:
10.1016/j.foodchem.2021.129715

11. Dynamic monitoring oxidation process of nut oils through Raman technology combined with PLSR and RF-PLSR model

Author:
Wang, Cheng; Sun, Yingying; Zhou, Yanyu; Cui, Yiwen; Yao, Weirong; Yu, Hang; Guo, Yahui; Xie, Yunfei
Source:
Lebensmittel-Wissenschaft + [i.e. und] Technologie 2021 v.146 pp. 111290
ISSN:
0023-6438
Subject:
chemometrics,   etc   ; Raman spectroscopy; models; oxidation; peroxide value; prediction;     Show all 6 Subjects
Abstract:
... During preservation of nuts, nut oils are easily oxidized; hence, peroxide value (PV) is an important evaluation index. In this study, a novel method for the determination of the PV of nuts based on partial-least-square regression (PLSR) and Forest random PLSR (RF-PLSR) model was established. Meanwhile, the Raman spectrum was processed by 24 spectral pretreatment methods to transform the whole Ram ...
DOI:
10.1016/j.lwt.2021.111290

12. Non-targeted HPLC-FLD fingerprinting for the detection and quantitation of adulterated coffee samples by chemometrics

Author:
Núñez, Nerea; Saurina, Javier; Núñez, Oscar
Source:
Food control 2021 v.124 pp. 107912
ISSN:
0956-7135
Subject:
chemometrics,   etc   ; adulterated products; detection; food safety; prediction; Vietnam;     Show all 6 Subjects
Abstract:
... Coffee is today one of the most popular beverages in the world and the determination of its authenticity is an important issue considering the increase of adulteration cases in the last years. In this work, a simple and efficient non-targeted HPLC-FLD fingerprinting method was employed to detect and quantify adulteration levels in coffee samples by partial least squares (PLS) regression to guarant ...
DOI:
10.1016/j.foodcont.2021.107912

13. Single, dual and multi-emission carbon dots based optosensing for food safety

Author:
Zhu, Xuecheng; Jiang, Wei; Zhao, Yuan; Liu, Huilin; Sun, Baoguo
Source:
Trends in food science & technology 2021 v.111 pp. 388-404
ISSN:
0924-2244
Subject:
chemometrics,   etc   ; biosensors; fluorescence; food safety; photoluminescence; veterinary drugs;     Show all 6 Subjects
Abstract:
... In recent years, carbon dots (CDs) have been increasingly studied owing to their excellent physical and optical properties. Conventional fluorescent sensing detection based on CDs usually relies on the intensity changes of a single fluorescent emission centre, which are often susceptible to interference due to changes in the concentration of sensor, uneven distribution, or the changes in instrumen ...
DOI:
10.1016/j.tifs.2021.03.005

14. Development of differential pulse voltammetric method for determining samarium (III) through electroanalytical study of the metal ion in acetonitrile using Box–Behnken design

Author:
Wyantuti, Santhy; Pratomo, Uji; Manullang, Lastri A.; Hendrati, Diana; Hartati, Yeni Wahyuni; Bahti, Husein H.
Source:
Heliyon 2021 v.7 no.4 pp. e06602
ISSN:
2405-8440
Subject:
chemometrics,   etc   ; acetonitrile; detection limit; experimental design; samarium; standard deviation; voltammetry;     Show all 7 Subjects
Abstract:
... The development of methods for the efficient and reliable separation and routine analysis of rare-earth elements (REEs), including samarium (Sm), proceeds to draw in the interest of the many researchers, attributable to the similar physical and chemical properties of these elements. Note that although the voltammetric determination of Sm has been described in the literature, thus far, no chemometr ...
DOI:
10.1016/j.heliyon.2021.e06602

15. Non‐invasive setup for grape maturation classification using deep learning

Author:
Ramos, Rodrigo P; Gomes, Jéssica S; Prates, Ricardo M; Simas Filho, Eduardo F; Teruel, Barbara J; dos Santos Costa, Daniel
Source:
Journal of the science of food and agriculture 2021 v.101 no.5 pp. 2042-2051
ISSN:
0022-5142
Subject:
chemometrics,   etc   ; agriculture; cultivars; fruits; image analysis; taste; viticulture; wines; Brazil;     Show all 9 Subjects
Abstract:
... BACKGROUND: The San Francisco Valley region from Brazil is known worldwide for its fruit production and exportation, especially grapes and wines. The grapes have high quality not only due to the excellent morphological characteristics, but also to the pleasant taste of their fruits. Such features are obtained because of the climatic conditions present in the region. In addition to the favorable cl ...
DOI:
10.1002/jsfa.10824

16. Standardization of chromatographic signals – Part II: Expanding instrument-agnostic fingerprints to reverse phase liquid chromatography

Author:
Cuadros-Rodríguez, Luis; Martín-Torres, Sandra; Ortega-Gavilán, Fidel; Jiménez-Carvelo, Ana M.; López-Ruiz, Rosalía; Garrido-Frenich, Antonia; Bagur-González, M. Gracia; González-Casado, Antonio
Source:
Journal of chromatography 2021 v.1641 pp. 461973
ISSN:
0021-9673
Subject:
chemometrics,   etc   ; databases; food science; olive oil; reversed-phase liquid chromatography;     Show all 5 Subjects
Abstract:
... There is a large amount of literature relating to multivariate analytical methods using liquid chromatography together with multivariate chemometric/data mining methods in the food science field. Nevertheless, dating the obtained results cannot be compared as they are based on data acquired by a particular analytical instrument, thus they are instrument-dependant. Therefore, this creates difficult ...
DOI:
10.1016/j.chroma.2021.461973

17. Chemometric and green metric strategies for sustainable analytical methods: phenolic compounds in lettuce-NADES extracts

Author:
Canales, Romina; Espino, Magdalena; Pasini, Sergio; Silva, María Fernanda
Source:
Analytical methods 2021 v.13 no.10 pp. 1261-1268
ISSN:
1759-9679
Subject:
chemometrics,   etc   ; Lactuca sativa; chromatography; experimental design; lettuce; solvents; ultrasonic treatment;     Show all 7 Subjects
Abstract:
... The combination of chemometric and green metric tools adds up to synergistic effects at method development, being highly compatible with green analytical chemistry (GAC). In the present study, both strategies were applied for the development of an ultrasound-assisted extraction mediated by Natural Deep Eutectic Solvent (UA-NADES). The Box–Behnken Design combined with multiple responses and desirab ...
DOI:
10.1039/d0ay02318c

18. Geographical traceability and multielement analysis of edible and medicinal fungi: Taking Wolfiporia cocos (F.A. Wolf) Ryvarden and Gilb. as an example

Author:
Yue, JiaQi; Li, ZhiMin; Zuo, ZhiTian; Liao, YiJun; Huang, HengYu; Wang, YuanZhong
Source:
Journal of food science 2021 v.86 no.3 pp. 770-778
ISSN:
0022-1147
Subject:
chemometrics,   etc   ; altitude; food science; models; protected designation of origin; traceability;     Show all 6 Subjects
Abstract:
... Different geographical environment has a certain influence on the accumulation of fungi elements and chemical components. However, our knowledge is limited to elucidate the fungi elements in response to heterogeneous environmental and the quality differences among different habitats. Here, multielement analysis, FTIR spectrum, and feature‐level fusion technique combined with chemometrics were used ...
DOI:
10.1111/1750-3841.15649

19. Hyperspectral imaging and chemometrics reveal wood acetylation on different spatial scales

Author:
Mäkelä, Mikko; Altgen, Michael; Belt, Tiina; Rautkari, Lauri
Source:
Journal of materials science 2021 v.56 no.8 pp. 5053-5066
ISSN:
0022-2461
Subject:
chemometrics,   etc   ; acetylation; chemical treatment; cluster analysis; earlywood; latewood; wood;     Show all 7 Subjects
Abstract:
... Acetylation is a chemical treatment method commonly used to improve the hygroscopic properties of wood. Although acetylation has been industrially used for decades, its effects on the different hierarchical structures of wood are still poorly understood. In the laboratory, acetylation is generally measured gravimetrically. Weighing a sample before and after the modification procedure provides an i ...
DOI:
10.1007/s10853-020-05597-0

20. Minimal-Invasive Analytical Method and Data Fusion: an Alternative for Determination of Cu, K, Sr, and Zn in Cocoa Beans

Author:
Gamela, Raimundo Rafael; Pereira-Filho, Edenir Rodrigues; Pereira, Fabíola Manhas Verbi
Source:
Food analytical methods 2021 v.14 no.3 pp. 545-551
ISSN:
1936-9751
Subject:
chemometrics,   etc   ; X-radiation; atomic absorption spectrometry; energy; fluorescence; mineralization;     Show all 6 Subjects
Abstract:
... In the present study, a minimal-invasive analytical method for determination of Cu, K, Sr, and Zn in cocoa beans was performed using energy X-ray fluorescence (EDXRF) and laser-induced breakdown spectroscopy (LIBS) combined with multivariate calibration. Partial least squares (PLS) chemometric technique was applied to modeling the data, and inductively coupled plasma optical emission spectrometry ...
DOI:
10.1007/s12161-020-01904-2